#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/28/2202839.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2202839
loop_
_publ_author_name
'Srivastava, Radhey S.'
'Fronczek, Frank R.'
_publ_section_title
;
 Orthorhombic cis-dichlorotetrakis(dimethyl
 sulfoxide)ruthenium(II) at 120K
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m427
_journal_page_last               m428
_journal_paper_doi               10.1107/S1600536803011577
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Ru Cl2 (C2 H6 O S)4]'
_chemical_formula_moiety         'C8 H24 Cl2 O4 Ru S4'
_chemical_formula_sum            'C8 H24 Cl2 O4 Ru S4'
_chemical_formula_weight         484.48
_chemical_name_systematic
;
cis-dichlorotetrakis(dimethyl sulfoxide)ruthenium(II)
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.167(7)
_cell_length_b                   10.817(2)
_cell_length_c                   11.648(2)
_cell_measurement_reflns_used    6991
_cell_measurement_temperature    120
_cell_measurement_theta_max      33.1
_cell_measurement_theta_min      2.5
_cell_volume                     3548.9(13)
_computing_cell_refinement       'DENZO and SCALEPACK'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'Coordinates of Attia & Calligaris (1987)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'KappaCCD (with Oxford Cryostream cooler)'
_diffrn_measurement_method       'ω scans with κ offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.085
_diffrn_reflns_av_sigmaI/netI    0.1177
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25051
_diffrn_reflns_theta_full        33.2
_diffrn_reflns_theta_max         33.2
_diffrn_reflns_theta_min         2.8
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.659
_exptl_absorpt_correction_T_max  0.819
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(HKL SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.86
_refine_diff_density_min         -0.95
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         6724
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.116
_refine_ls_R_factor_gt           0.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0256P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.074
_refine_ls_wR_factor_ref         0.088
_reflns_number_gt                3830
_reflns_number_total             6724
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om6147.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2202839
_cod_database_fobs_code          2202839
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Ru1 0.125124(9) 0.45806(2) 0.326081(19) 0.01115(6) Uani d . 1 . . Ru
Cl1 0.08894(3) 0.40538(8) 0.50771(6) 0.02033(19) Uani d . 1 . . Cl
Cl2 0.20040(3) 0.40373(8) 0.41566(6) 0.01772(18) Uani d . 1 . . Cl
S1 0.12775(3) 0.65750(8) 0.37996(6) 0.01643(17) Uani d . 1 . . S
S2 0.05319(3) 0.47937(8) 0.23980(6) 0.01500(18) Uani d . 1 . . S
S3 0.16648(3) 0.49058(8) 0.16140(6) 0.01322(17) Uani d . 1 . . S
S4 0.12993(3) 0.16095(8) 0.35765(6) 0.01347(17) Uani d . 1 . . S
O1 0.14006(8) 0.7534(2) 0.29499(18) 0.0239(6) Uani d . 1 . . O
O2 0.03469(9) 0.6034(2) 0.2101(2) 0.0260(6) Uani d . 1 . . O
O3 0.14209(8) 0.5386(2) 0.05727(16) 0.0160(5) Uani d . 1 . . O
O4 0.11993(7) 0.2685(2) 0.27505(17) 0.0135(5) Uani d . 1 . . O
C11 0.07502(13) 0.7077(3) 0.4487(3) 0.0285(9) Uani d . 1 . . C
H11A 0.0810 0.7864 0.4878 0.043 Uiso calc R 1 . . H
H11B 0.0650 0.6456 0.5049 0.043 Uiso calc R 1 . . H
H11C 0.0500 0.7189 0.3913 0.043 Uiso calc R 1 . . H
C12 0.16782(15) 0.6762(4) 0.4977(3) 0.0378(11) Uani d . 1 . . C
H12A 0.2002 0.6577 0.4723 0.057 Uiso calc R 1 . . H
H12B 0.1589 0.6196 0.5597 0.057 Uiso calc R 1 . . H
H12C 0.1663 0.7616 0.5256 0.057 Uiso calc R 1 . . H
C21 0.00767(12) 0.4021(4) 0.3199(3) 0.0238(8) Uani d . 1 . . C
H21A -0.0002 0.4508 0.3883 0.036 Uiso calc R 1 . . H
H21B 0.0190 0.3202 0.3433 0.036 Uiso calc R 1 . . H
H21C -0.0207 0.3930 0.2720 0.036 Uiso calc R 1 . . H
C22 0.04970(13) 0.3886(4) 0.1133(3) 0.0236(8) Uani d . 1 . . C
H22A 0.0175 0.3934 0.0818 0.035 Uiso calc R 1 . . H
H22B 0.0573 0.3025 0.1316 0.035 Uiso calc R 1 . . H
H22C 0.0724 0.4200 0.0565 0.035 Uiso calc R 1 . . H
C31 0.19562(13) 0.3514(3) 0.1196(3) 0.0192(8) Uani d . 1 . . C
H31A 0.1720 0.2915 0.0926 0.029 Uiso calc R 1 . . H
H31B 0.2127 0.3169 0.1856 0.029 Uiso calc R 1 . . H
H31C 0.2182 0.3692 0.0577 0.029 Uiso calc R 1 . . H
C32 0.21743(12) 0.5869(3) 0.1818(3) 0.0214(8) Uani d . 1 . . C
H32A 0.2369 0.5861 0.1120 0.032 Uiso calc R 1 . . H
H32B 0.2362 0.5557 0.2465 0.032 Uiso calc R 1 . . H
H32C 0.2071 0.6717 0.1980 0.032 Uiso calc R 1 . . H
C41 0.17782(12) 0.0797(3) 0.2938(3) 0.0235(8) Uani d . 1 . . C
H41A 0.1737 0.0782 0.2103 0.035 Uiso calc R 1 . . H
H41B 0.1785 -0.0052 0.3232 0.035 Uiso calc R 1 . . H
H41C 0.2078 0.1211 0.3128 0.035 Uiso calc R 1 . . H
C42 0.08438(12) 0.0547(3) 0.3193(3) 0.0177(7) Uani d . 1 . . C
H42A 0.0536 0.0867 0.3449 0.027 Uiso calc R 1 . . H
H42B 0.0905 -0.0252 0.3560 0.027 Uiso calc R 1 . . H
H42C 0.0840 0.0441 0.2357 0.027 Uiso calc R 1 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O4 Ru1 S1 177.96(6) y
O4 Ru1 S3 87.07(6) ?
S1 Ru1 S3 94.03(3) ?
O4 Ru1 S2 85.03(6) ?
S1 Ru1 S2 93.18(3) ?
S3 Ru1 S2 93.90(3) y
O4 Ru1 Cl1 89.34(6) ?
S1 Ru1 Cl1 89.76(3) ?
S3 Ru1 Cl1 172.79(3) ?
S2 Ru1 Cl1 92.01(3) y
O4 Ru1 Cl2 86.98(6) ?
S1 Ru1 Cl2 94.78(3) ?
S3 Ru1 Cl2 87.29(3) y
S2 Ru1 Cl2 171.85(3) ?
Cl1 Ru1 Cl2 86.28(3) y
O1 S1 C11 106.51(16) ?
O1 S1 C12 106.67(18) ?
C11 S1 C12 98.51(19) ?
O1 S1 Ru1 119.70(10) ?
C11 S1 Ru1 113.11(13) ?
C12 S1 Ru1 110.10(14) ?
O2 S2 C22 106.73(16) ?
O2 S2 C21 107.01(16) ?
C22 S2 C21 97.75(17) ?
O2 S2 Ru1 120.59(11) ?
C22 S2 Ru1 111.15(12) ?
C21 S2 Ru1 111.11(12) ?
O3 S3 C31 106.55(14) ?
O3 S3 C32 105.99(15) ?
C31 S3 C32 99.15(18) ?
O3 S3 Ru1 120.37(9) ?
C31 S3 Ru1 109.62(11) ?
C32 S3 Ru1 112.92(11) ?
O4 S4 C41 104.63(14) ?
O4 S4 C42 101.51(14) ?
C41 S4 C42 97.06(17) ?
S4 O4 Ru1 122.64(12) y
S1 C11 H11A 109.5 ?
S1 C11 H11B 109.5 ?
H11A C11 H11B 109.5 ?
S1 C11 H11C 109.5 ?
H11A C11 H11C 109.5 ?
H11B C11 H11C 109.5 ?
S1 C12 H12A 109.5 ?
S1 C12 H12B 109.5 ?
H12A C12 H12B 109.5 ?
S1 C12 H12C 109.5 ?
H12A C12 H12C 109.5 ?
H12B C12 H12C 109.5 ?
S2 C21 H21A 109.5 ?
S2 C21 H21B 109.5 ?
H21A C21 H21B 109.5 ?
S2 C21 H21C 109.5 ?
H21A C21 H21C 109.5 ?
H21B C21 H21C 109.5 ?
S2 C22 H22A 109.5 ?
S2 C22 H22B 109.5 ?
H22A C22 H22B 109.5 ?
S2 C22 H22C 109.5 ?
H22A C22 H22C 109.5 ?
H22B C22 H22C 109.5 ?
S3 C31 H31A 109.5 ?
S3 C31 H31B 109.5 ?
H31A C31 H31B 109.5 ?
S3 C31 H31C 109.5 ?
H31A C31 H31C 109.5 ?
H31B C31 H31C 109.5 ?
S3 C32 H32A 109.5 ?
S3 C32 H32B 109.5 ?
H32A C32 H32B 109.5 ?
S3 C32 H32C 109.5 ?
H32A C32 H32C 109.5 ?
H32B C32 H32C 109.5 ?
S4 C41 H41A 109.5 ?
S4 C41 H41B 109.5 ?
H41A C41 H41B 109.5 ?
S4 C41 H41C 109.5 ?
H41A C41 H41C 109.5 ?
H41B C41 H41C 109.5 ?
S4 C42 H42A 109.5 ?
S4 C42 H42B 109.5 ?
H42A C42 H42B 109.5 ?
S4 C42 H42C 109.5 ?
H42A C42 H42C 109.5 ?
H42B C42 H42C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 O4 . 2.140(2) y
Ru1 S1 . 2.2480(9) y
Ru1 S2 . 2.2734(9) y
Ru1 S3 . 2.2717(8) y
Ru1 Cl1 . 2.4165(8) y
Ru1 Cl2 . 2.4352(8) y
S1 O1 . 1.475(2) y
S1 C11 . 1.773(3) ?
S1 C12 . 1.787(3) ?
S2 O2 . 1.480(3) y
S2 C22 . 1.774(3) ?
S2 C21 . 1.793(3) ?
S3 O3 . 1.488(2) y
S3 C31 . 1.782(3) ?
S3 C32 . 1.789(3) ?
S4 O4 . 1.536(2) y
S4 C41 . 1.773(3) ?
S4 C42 . 1.780(3) ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C31 H31A . 0.98 ?
C31 H31B . 0.98 ?
C31 H31C . 0.98 ?
C32 H32A . 0.98 ?
C32 H32B . 0.98 ?
C32 H32C . 0.98 ?
C41 H41A . 0.98 ?
C41 H41B . 0.98 ?
C41 H41C . 0.98 ?
C42 H42A . 0.98 ?
C42 H42B . 0.98 ?
C42 H42C . 0.98 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
S3 Ru1 S1 O1 16.53(12) y
S2 Ru1 S1 O1 -77.61(12) ?
Cl1 Ru1 S1 O1 -169.61(12) ?
Cl2 Ru1 S1 O1 104.14(12) ?
S3 Ru1 S1 C11 143.34(14) ?
S2 Ru1 S1 C11 49.20(14) ?
Cl1 Ru1 S1 C11 -42.80(14) ?
Cl2 Ru1 S1 C11 -129.05(14) ?
S3 Ru1 S1 C12 -107.54(16) ?
S2 Ru1 S1 C12 158.31(16) ?
Cl1 Ru1 S1 C12 66.31(16) ?
Cl2 Ru1 S1 C12 -19.94(16) ?
O4 Ru1 S2 O2 -163.81(13) ?
S1 Ru1 S2 O2 17.16(12) y
S3 Ru1 S2 O2 -77.10(12) ?
Cl1 Ru1 S2 O2 107.03(12) ?
O4 Ru1 S2 C22 -37.85(15) ?
S1 Ru1 S2 C22 143.12(14) ?
S3 Ru1 S2 C22 48.86(14) ?
Cl1 Ru1 S2 C22 -127.01(14) ?
O4 Ru1 S2 C21 69.86(15) ?
S1 Ru1 S2 C21 -109.17(14) ?
S3 Ru1 S2 C21 156.57(14) ?
Cl1 Ru1 S2 C21 -19.30(14) ?
O4 Ru1 S3 O3 96.81(13) ?
S1 Ru1 S3 O3 -81.48(12) y
S2 Ru1 S3 O3 11.99(12) ?
Cl2 Ru1 S3 O3 -176.08(12) ?
O4 Ru1 S3 C31 -27.21(14) ?
S1 Ru1 S3 C31 154.51(13) ?
S2 Ru1 S3 C31 -112.03(13) ?
Cl2 Ru1 S3 C31 59.90(13) ?
O4 Ru1 S3 C32 -136.72(15) ?
S1 Ru1 S3 C32 44.99(14) ?
S2 Ru1 S3 C32 138.46(14) ?
Cl2 Ru1 S3 C32 -49.61(14) ?
C41 S4 O4 Ru1 -119.66(17) y
C42 S4 O4 Ru1 139.80(15) ?
S3 Ru1 O4 S4 133.58(14) ?
S2 Ru1 O4 S4 -132.25(14) ?
Cl1 Ru1 O4 S4 -40.17(14) ?
Cl2 Ru1 O4 S4 46.14(13) ?
